2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline

C12H7Cl2F3N2S — CID 2740495

IUPAC2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)c(NN=Cc2cccs2)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2S/c13-9-4-7(12(15,16)17)5-10(14)11(9)19-18-6-8-2-1-3-20-8/h1-6,19H
InChIKeyQBXZOTKIRJAZQJ-UHFFFAOYSA-N
MW339.17 g/mol
LogP5.52
Rot. Bonds3

About 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline

2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline (PubChem CID 2740495) has the molecular formula C12H7Cl2F3N2S and a molecular weight of 339.17 g/mol. Its IUPAC name is 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
PubChem CID2740495
Molecular FormulaC12H7Cl2F3N2S
Molecular Weight339.17 g/mol
Exact Mass337.97
IUPAC Name2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)c(NN=Cc2cccs2)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2S/c13-9-4-7(12(15,16)17)5-10(14)11(9)19-18-6-8-2-1-3-20-8/h1-6,19H
InChIKeyQBXZOTKIRJAZQJ-UHFFFAOYSA-N
XLogP5.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline (CID 2740495) is 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)c(NN=Cc2cccs2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The InChIKey is QBXZOTKIRJAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2S/c13-9-4-7(12(15,16)17)5-10(14)11(9)19-18-6-8-2-1-3-20-8/h1-6,19H.
What are the key properties of 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline has a molecular weight of 339.17 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2740495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).